III.G.10.a. |
Energy differences between frozen core and full core for MP2/cc-pVQZ
For ()Energy (hartrees) | |
---|---|
frozen core | -397.8964611 |
correlated core | -397.9549025 |
difference | -0.0584415 |
Energy (hartrees) | |
---|---|
frozen core | -397.8964611 |
correlated core | -397.9549025 |
difference | -0.0584415 |
Energy (hartrees) | |
---|---|
frozen core | -397.8964611 |
correlated core | -397.9549029 |
difference | -0.0584419 |
Energy (hartrees) | |
---|---|
frozen core | -397.8964611 |
correlated core | -397.9549029 |
difference | -0.0584419 |